NCID-ZINC01562048

MMsINC code: MMs02224108

• Type: Neutral
• Formula: C₇H₈O₃S
• SMILES: S(O)(=O)(=O)c1ccccc1C
• InChI: InChI=1/C7H8O3S/c1-6-4-2-3-5-7(6)11(8,9)10/h2-5H,1H3,(H,8,9,10)

Potential Energy
Epot(MMFF94)=22.3728 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 172.204 g/mol
• logS: -1.59542
• SlogP: 0.67602
• Reactive groups: 0

Topological Properties

• Globularity: 0.0680394
• Sterimol/B1: 2.21776
• Sterimol/B2: 2.51054
• Sterimol/B3: 3.3328
• Sterimol/B4: 6.27293
• Sterimol/L: 9.90855

Surface and Volume Properties

• Accessible surface: 327.637
• Positive charged surface: 152.798
• Negative charged surface: 174.839
• Volume: 144.625
• Hydrophobic surface: 218.349
• Hydrophilic surface: 109.288

Pharmacophoric Properties

• Hydrogen bond donors: 3
• Hydrogen bond acceptors: 3
• Acid groups: 0
• Basic groups: 0
• Chiral centers: 0

Drug- and Lead-like Properties

• Lipinski's drug-like rule: 1
• Violations of Lipinski's rule: 0
• Oprea's lead like rule: 1